CAS No.74431-50-8,3-(Benzoylthio)-2-methylpropionic acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	74431-50-8
Name:	3-(Benzoylthio)-2-methylpropionic acid
Article Data:	4

Formula:	C₁₁H₁₂O₃S
Molecular Weight:	224.28
Synonyms:	Propanoic acid,3-(benzoylthio)-2-methyl-, (?à)-;3-(Benzoylthio)-2-methylpropionic acid;3-(Benzoylthio)isobutyric acid;
EINECS:	277-867-9
Density:	1.249 g/cm³
Boiling Point:	367.5 °C at 760 mmHg
Flash Point:	176 °C
PSA:	79.67000
LogP:	2.28070

Synthetic route

: 98-91-9
thiobenzoic acid

: 79-41-4
poly(methacrylic acid)

: 74431-50-8
(D)-3-(Benzoylthio)-2-methylpropanoic acid

: toluene-ethyl acetate

: 74431-50-8
(D)-3-(Benzoylthio)-2-methylpropanoic acid

: 78183-55-8
(S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid, methyl ester, hydrochloride

: methyl (3S)-2-(3-benzoylthio-2-methylpropionyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

Conditions

Conditions	Yield
With thionyl chloride; triethylamine In tetrahydrofuran; chloroform	80.5%

...Expand

: 555-30-6
methyldopa

: 74431-50-8
(D)-3-(Benzoylthio)-2-methylpropanoic acid

: 79559-48-1, 79559-49-2
N-(S-benzoyl-3-mercapto-2-methylpropanoyl)-L-α-methyldopa

Conditions

Conditions	Yield
With sodium borate; triethylamine; isobutyl chloroformate 1.) THF, -10 deg C, 10 min, 2.) THF, water, room temperature, 1h; Yield given. Multistep reaction;

: 74431-50-8
(D)-3-(Benzoylthio)-2-methylpropanoic acid

: 76740-20-0
(D)-3-(benzoylthio)-2-methylpropanoic acid chloride

Conditions

Conditions	Yield
With thionyl chloride at 30 - 40℃; for 2h;
With thionyl chloride at 50℃; for 3h; Heating;
With thionyl chloride In toluene

: 74431-50-8
(D)-3-(Benzoylthio)-2-methylpropanoic acid

: 74407-70-8
(R)-3-Benzoylsulfanyl-2-methyl-propionic acid

: 74431-50-8
(D)-3-(Benzoylthio)-2-methylpropanoic acid

: 72679-02-8
(2S)-3-(benzoylthio)-2-methylpropionic acid

: 74431-50-8
(D)-3-(Benzoylthio)-2-methylpropanoic acid

: 34592-47-7
L-thioproline

: 67714-38-9
(4R)-3-<(2S)-S-benzoyl-3-mercapto-2-methylpropanoyl>-4-thiazolidinecarboxylic acid

Conditions

Conditions	Yield
With triethylamine; isobutyl chloroformate 1) tetrahydrofuran, RT, 10 min, 2) water, RT, 30 min; Yield given. Multistep reaction;

: 74431-50-8
(D)-3-(Benzoylthio)-2-methylpropanoic acid

: 73-22-3
L-Tryptophan

: 78818-51-6, 78818-53-8
(S)-2-(3-Benzoylsulfanyl-2-methyl-propionylamino)-3-(1H-indol-3-yl)-propionic acid

Conditions

Conditions	Yield
With 2.) aq. alkali Yield given. Multistep reaction;

: 67-56-1
methanol

: 74431-50-8
(D)-3-(Benzoylthio)-2-methylpropanoic acid

: (R)-(+)-3-benzoylthio-2-methylpropanoic acid methyl ester

Conditions

Conditions	Yield
In toluene at 40℃; lipase PS-30;

: 74431-50-8
(D)-3-(Benzoylthio)-2-methylpropanoic acid

: 77832-24-7, 77832-28-1, 84641-55-4
tert-butyl (3S)-2-(3-benzoylthio-2-methylpropionyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: thionyl chloride / 3 h / 50 °C / Heating 2: 81.6 percent / triethyl amine / tetrahydrofuran / 4 h / Ambient temperature View Scheme

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Specification

The IUPAC name of 3-(Benzoylthio)-2-methylpropionic acid is 3-benzoylsulfanyl-2-methylpropanoic acid. With the CAS registry number 74431-50-8, it is also named as (1)-3-(Benzoylthio)-2-methylpropionic acid. The product's category is API intermediates and its EINECS is 277-867-9. In addition, its molecular formula is C₁₁H₁₂O₃S and molecular weight is 224.28. Besides, it can be used as pharmaceutical intermediate.

The other characteristics of 3-(Benzoylthio)-2-methylpropionic acid can be summarized as: (1)ACD/LogP: 2.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.07; (4)ACD/LogD (pH 7.4): -0.7; (5)ACD/BCF (pH 5.5): 1.86; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 22.91; (8)ACD/KOC (pH 7.4): 1; (9)H bond acceptors: 3; (10)H bond donors: 1; (11)Freely Rotating Bonds: 5; (12)Polar Surface Area: 68.67 Å²; (13)Index of Refraction: 1.579; (14)Molar Refractivity: 59.69 cm³; (15)Molar Volume: 179.4 cm³; (16)Polarizability: 23.66×10^-24cm³; (17)Surface Tension: 51.8 dyne/cm; (18)Density: 1.249 g/cm³; (19)Flash Point: 176 °C; (20)Enthalpy of Vaporization: 64.78 kJ/mol; (21)Boiling Point: 367.5 °C at 760 mmHg; (22)Vapour Pressure: 4.77E-06 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C(O)C(CSC(=O)c1ccccc1)C
2. InChI:InChI=1/C11H12O3S/c1-8(10(12)13)7-15-11(14)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,13)
3. InChIKey:BCAYPPFBOJCRPN-UHFFFAOYAC
4. Std. InChI:InChI=1S/C11H12O3S/c1-8(10(12)13)7-15-11(14)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,13)
5. Std. InChIKey:BCAYPPFBOJCRPN-UHFFFAOYSA-N